2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C25H26N4O3S — CID 2086419

IUPAC2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H26N4O3S/c1-16-13-22(17(2)28(16)3)23(30)15-33-25-27-26-24(18-7-6-8-21(14-18)32-5)29(25)19-9-11-20(31-4)12-10-19/h6-14H,15H2,1-5H3
InChIKeyUQTVJLTXYBXAKJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2086419) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2086419
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C25H26N4O3S/c1-16-13-22(17(2)28(16)3)23(30)15-33-25-27-26-24(18-7-6-8-21(14-18)32-5)29(25)19-9-11-20(31-4)12-10-19/h6-14H,15H2,1-5H3
InChIKeyUQTVJLTXYBXAKJ-UHFFFAOYSA-N
XLogP4.88
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112782837
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 112782285
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042919
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7580926

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2086419) is 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is COc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is UQTVJLTXYBXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16-13-22(17(2)28(16)3)23(30)15-33-25-27-26-24(18-7-6-8-21(14-18)32-5)29(25)19-9-11-20(31-4)12-10-19/h6-14H,15H2,1-5H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 462.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2086419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).